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Allyl sec-butyl thiobarbituric acid

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  • Name Allyl sec-butyl thiobarbituric acid
  • EINECSN/A
  • CAS No. 2095-58-1
  • Density1.18g/cm3
  • PSA97.27000
  • LogP1.67770
  • SolubilityN/A
  • Melting Point142-143 °C
  • FormulaC11H16 N2 O2 S
  • Boiling Point°Cat760mmHg
  • Molecular Weight240.326
  • Flash Point°C
  • Transport InformationN/A
  • AppearanceN/A
  • SafetyPoison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS.
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 2095-58-1 (Boron trifluoride, 12% in methanol)
  • Hazard SymbolsN/A
  • SynonymsN/A

Allyl sec-butyl thiobarbituric acid Chemical Properties

The Molecular Structure of Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1):
Molecular Formula: C11H16N2O2S
Molecular Weight: 240.321940 g/mol
Classification: Drug / Therapeutic Agent
IUPAC: 5-butan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione 
Nominal Mass: 240 Da
Average Mass: 240.3219 Da
Monoisotopic Mass: 240.093248 Da 
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.61
ACD/LogD (pH 7.4): 2.5
ACD/BCF (pH 5.5): 56.26
ACD/BCF (pH 7.4): 43.98
ACD/KOC (pH 5.5): 622.26
ACD/KOC (pH 7.4): 486.46 
Polar Surface Area: 72.71Å2
Index of Refraction: 1.557
Molar Refractivity: 65.33 cm3
Molar Volume: 202.8 cm3
Surface Tension: 49.4 dyne/cm
Density: 1.18 g/cm3 
InChI: InChI=1/C11H16N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Smiles: C1(C(NC(=S)NC1=O)=O)([C@@H](CC)C)CC=C

Allyl sec-butyl thiobarbituric acid Toxicity Data With Reference

1.    

ivn-mus LD50:150 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),441.
2.    

orl-rbt LDLo:500 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.
3.    

ivn-rbt LDLo:60 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.
4.    

rec-rbt LDLo:110 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.

Allyl sec-butyl thiobarbituric acid Safety Profile

Poison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS.

Allyl sec-butyl thiobarbituric acid Specification

 Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1) is also called as 4-24-00-02006 (Beilstein Handbook Reference) ; 5-Allyl-5-sec-butyl-2-thiobarbituric acid ; BRN 0202154 ; Thiosebutal ; Barbituric acid, 5-allyl-5-sec-butyl-2-thio- .

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